3-[1-methyl(2-13C)pyrrolidin-2-yl](2,3,4,5,6-13C5)pyridine

• ChemBase编号: 175104
• 分子式: C10H14N2
• 平均质量: 168.18748903
• 单一同位素质量: 168.13582749
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13CH]1N(CCC1)C
• Canonical SMILES: CN1CCC[13CH]1[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/i2+1,4+1,6+1,8+1,9+1,10+1
• InChIKey: SNICXCGAKADSCV-NXGVJODUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl(2-^1^3C)pyrrolidin-2-yl](2,3,4,5,6-^1^3C₅)pyridine
• IUPAC传统名: 3-[1-methyl(2-^1^3C)pyrrolidin-2-yl](2,3,4,5,6-^1^3C₅)pyridine
• 别名: 3-(1-Methyl-2-pyrrolidinyl)pyridine-13C6; (±)-Nicotine-13C6; (±)-3-(1-Methyl-2-pyrrolidinyl)pyridine-13C6; (R,S)-Nicotine-13C6; 1-Methyl-2-(3-pyridyl)pyrrolidine-13C6; DL-Nicotine-13C6; rac-Nicotine-1,2',3',4',5',6'-13C6 (Solution in Methanol -0.025% w/v)

登记号

• PubChem SID: 164231014
• PubChem CID: 45040011

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• Log P: 1.1625347
• 摩尔折射率: 49.655 cm^3
• 极化性: 19.449343 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Light Brown Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N412421

Labelled rac-Nicotine (N412420). Nicotine is an alkaloid isolated from plants. Nicotine is an active stimulant, having both addictive and carcinogenic properties. Nicotine can be absorbed through the alimentary canal, respiratory tract and intact skin. Ni

参考文献

• Ferretti, G., et al.: J. Med. Chem., 45, 4724 (2002)
• Guillen, M., et al.: J. Agric. Food Chem., 53, 1093 (2002)
• Ramunno, A., et al.: Bioorg. Med. Chem. Lett., 15, 3237 (2002)
• Alburges, M., et al.: Eur. J. Pharmacol., 573, 124 (2002)